(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

C30H23F2N3O2S — CID 98141950

IUPAC(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESC[C@@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C30H23F2N3O2S/c1-18-13-22(15-19-5-9-23(31)10-6-19)28-26(14-18)29(20-7-11-24(32)12-8-20)34-27(17-38-30(34)33-28)21-3-2-4-25(16-21)35(36)37/h2-12,15-18,29H,13-14H2,1H3/b22-15+/t18-,29+/m0/s1
InChIKeyGWLCTGUEUKEYNQ-HHKZHTPISA-N
MW527.60 g/mol
LogP8.10
Rot. Bonds4

About (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 98141950) has the molecular formula C30H23F2N3O2S and a molecular weight of 527.60 g/mol. Its IUPAC name is (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID98141950
Molecular FormulaC30H23F2N3O2S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC Name(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESC[C@@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C30H23F2N3O2S/c1-18-13-22(15-19-5-9-23(31)10-6-19)28-26(14-18)29(20-7-11-24(32)12-8-20)34-27(17-38-30(34)33-28)21-3-2-4-25(16-21)35(36)37/h2-12,15-18,29H,13-14H2,1H3/b22-15+/t18-,29+/m0/s1
InChIKeyGWLCTGUEUKEYNQ-HHKZHTPISA-N
XLogP8.10
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 98141950) is (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is C[C@@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is GWLCTGUEUKEYNQ-HHKZHTPISA-N. The full InChI is InChI=1S/C30H23F2N3O2S/c1-18-13-22(15-19-5-9-23(31)10-6-19)28-26(14-18)29(20-7-11-24(32)12-8-20)34-27(17-38-30(34)33-28)21-3-2-4-25(16-21)35(36)37/h2-12,15-18,29H,13-14H2,1H3/b22-15+/t18-,29+/m0/s1.
What are the key properties of (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 527.60 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 98141950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).